1-bromo-4-methylsulfonylbut-2-ene

C5H9BrO2S — CID 57108704

IUPAC1-bromo-4-methylsulfonylbut-2-ene
SMILESCS(=O)(=O)CC=CCBr
InChIInChI=1S/C5H9BrO2S/c1-9(7,8)5-3-2-4-6/h2-3H,4-5H2,1H3
InChIKeyNGJRHNHSPIEENZ-UHFFFAOYSA-N
MW213.10 g/mol
LogP0.98
Rot. Bonds3

About 1-bromo-4-methylsulfonylbut-2-ene

1-bromo-4-methylsulfonylbut-2-ene (PubChem CID 57108704) has the molecular formula C5H9BrO2S and a molecular weight of 213.10 g/mol. Its IUPAC name is 1-bromo-4-methylsulfonylbut-2-ene.

Molecular Properties

Compound Name1-bromo-4-methylsulfonylbut-2-ene
PubChem CID57108704
Molecular FormulaC5H9BrO2S
Molecular Weight213.10 g/mol
Exact Mass211.95
IUPAC Name1-bromo-4-methylsulfonylbut-2-ene
SMILESCS(=O)(=O)CC=CCBr
InChIInChI=1S/C5H9BrO2S/c1-9(7,8)5-3-2-4-6/h2-3H,4-5H2,1H3
InChIKeyNGJRHNHSPIEENZ-UHFFFAOYSA-N
XLogP0.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.10
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methylsulfonylbut-2-ene?
The IUPAC name of 1-bromo-4-methylsulfonylbut-2-ene (CID 57108704) is 1-bromo-4-methylsulfonylbut-2-ene.
What is the SMILES notation for 1-bromo-4-methylsulfonylbut-2-ene?
The canonical SMILES for 1-bromo-4-methylsulfonylbut-2-ene is CS(=O)(=O)CC=CCBr.
What is the InChIKey of 1-bromo-4-methylsulfonylbut-2-ene?
The InChIKey is NGJRHNHSPIEENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BrO2S/c1-9(7,8)5-3-2-4-6/h2-3H,4-5H2,1H3.
What are the key properties of 1-bromo-4-methylsulfonylbut-2-ene?
1-bromo-4-methylsulfonylbut-2-ene has a molecular weight of 213.10 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methylsulfonylbut-2-ene is sourced from PubChem (CID 57108704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).